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	hartrees
Energy at 0K	-317.080421
Energy at 298.15K
HF Energy	-317.080421
Nuclear repulsion energy	212.704706

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A₁	3071	2924	14.36	85.79	0.12	0.21
2	A₁	2422	2307	0.02	142.70	0.04	0.08
3	A₁	848	807	7.06	7.18	0.11	0.19
4	A₁	576	548	0.26	3.99	0.00	0.00
5	A₁	169	161	23.48	2.90	0.67	0.81
6	A₂	357	340	0.00	0.00	0.75	0.86
7	E	2418	2303	0.35	30.79	0.75	0.86
7	E	2418	2303	0.35	30.79	0.75	0.86
8	E	1301	1239	3.69	3.20	0.75	0.86
8	E	1301	1239	3.73	3.19	0.75	0.86
9	E	1044	994	23.71	1.57	0.75	0.86
9	E	1044	994	23.69	1.57	0.75	0.86
10	E	578	551	0.00	3.01	0.75	0.86
10	E	578	551	0.00	3.02	0.75	0.86
11	E	359	342	0.13	4.06	0.75	0.86
11	E	359	342	0.13	4.05	0.75	0.86
12	E	133	126	7.39	5.55	0.75	0.86
12	E	133	126	7.39	5.55	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.502
H2	0.000	0.000	1.601
C3	0.000	1.406	0.055
C4	1.218	-0.703	0.055
C5	-1.218	-0.703	0.055
N6	0.000	2.515	-0.267
N7	2.178	-1.258	-0.267
N8	-2.178	-1.258	-0.267

	C1	H2	C3	C4	C5	N6	N7	N8
C1		1.0990	1.4757	1.4757	1.4757	2.6304	2.6304	2.6304
H2	1.0990		2.0902	2.0902	2.0902	3.1334	3.1334	3.1334
C3	1.4757	2.0902		2.4357	2.4357	1.1549	3.4562	3.4562
C4	1.4757	2.0902	2.4357		2.4357	3.4562	1.1549	3.4562
C5	1.4757	2.0902	2.4357	2.4357		3.4562	3.4562	1.1549
N6	2.6304	3.1334	1.1549	3.4562	3.4562		4.3567	4.3567
N7	2.6304	3.1334	3.4562	1.1549	3.4562	4.3567		4.3567
N8	2.6304	3.1334	3.4562	3.4562	1.1549	4.3567	4.3567

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	N6	178.545	C1	C4	N7	178.545
C1	C5	N8	178.545	H2	C1	C3	107.648
H2	C1	C4	107.648	H2	C1	C5	107.648
C3	C1	C4	111.231	C3	C1	C5	111.231
C4	C1	C5	111.231

All results from a given calculation for CH(CN)₃ (tricyanomethane)

using model chemistry: wB97X-D/6-31+G**

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	C	0.242
2	H	0.299
3	C	0.187
4	C	0.187
5	C	0.187
6	N	-0.368
7	N	-0.368
8	N	-0.368

	x	y	z	Total
	0.000	0.000	2.836	2.836
CHELPG
AIM
ESP

<r²>	202.363
(<r²>)^1/2	14.225

All results from a given calculation for CH(CN)3 (tricyanomethane)

using model chemistry: wB97X-D/6-31+G**

States and conformations

All results from a given calculation for CH(CN)₃ (tricyanomethane)